HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2 (5) | 24.787 | 6.314 | 25.101 | 90.00 | 103.36 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.271 | 6.202 | 24.363 | 90.00 | 104.69 | 90.00 | -2516.738 eV | 1.26% | Download CIF |
| MACE-OFF | C2 (5) | 24.483 | 6.161 | 24.811 | 90.00 | 104.61 | 90.00 | -240578.131 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2 (5) | 24.722 | 6.266 | 25.065 | 90.00 | 103.84 | 90.00 | -2505.043 eV | 0.24% | Download CIF |
| GAFF+MACE | C2 (5) | 23.773 | 6.247 | 24.668 | 90.00 | 110.04 | 90.00 | -2516.936 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.101 | 6.191 | 24.876 | 90.00 | 111.05 | 90.00 | -240578.449 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2 (5) | 24.330 | 6.311 | 25.039 | 90.00 | 110.77 | 90.00 | -2504.891 eV | 1.04% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.